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On the difficulty of validating molecular generative models realistically: a case study on public and proprietary data
While a multitude of deep generative models have recently emerged there exists no best practice for their practically relevant validation. On the one hand, novel de novo-generated molecules cannot be refuted by retrospective validation (so that this type of validation is biased); but on the other ha...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10664602/ https://www.ncbi.nlm.nih.gov/pubmed/37990215 http://dx.doi.org/10.1186/s13321-023-00781-1 |